Researchers to create chemical reaction datasets for AI applications thanks to new grant

Experts from the Innovative Chemistry research group at CATRIN have been awarded an ORD HTE Center Grant from Science and Technology Futures, Inc. The funding will support the creation of standardised, high-quality chemical reaction datasets for the Open Reaction Database (ORD). With financial support of USD 110,000, the team will focus this year on generating chemical reaction datasets prepared for use in machine learning.

“This is a major achievement, as only six such grants have been awarded worldwide so far. The project focuses on automated synthesis driven by ADE (Automated/Autonomous Data-Driven Experimentation) and high-throughput analysis, with the aim of generating open chemical reaction data that meet ORD standards. All datasets produced, including complete metadata, will be published through the ORD infrastructure in line with open science principles,” said Alexander Dömling, leader of the research group. The project proposal was also prepared with the participation of Imma Capriello, Ricardo Fusco, Emis Ingenito, Vishwanatha Thimmalapura Marulappa and Zhirui Guan.

The ORD HTE Center (Open Reaction Database) is an initiative focused on collecting, standardising and openly sharing chemical reaction data, particularly for use in automated chemistry, high-throughput experimentation (HTE) and machine learning. The grant provides a framework for developing datasets while also enhancing the visibility and technological advancement of the high-throughput chemistry platform.